2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 668602
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C22H23N3O2/c1-14-6-9-19(21(23)27)22(24-14)25-11-10-18(20(26)13-25)17-8-7-15-4-2-3-5-16(15)12-17/h2-9,12,18,20,26H,10-11,13H2,1H3,(H2,23,27)/t18-,20+/m0/s1
• InChIKey: OTDWPICXDUUNMO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.902853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1730883
• LogD (pH = 7.4): 2.6905606
• Log P: 2.7038014
• 摩尔折射率: 106.8334 cm^3
• 极化性: 41.29481 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.1
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3